(2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one

C15H25N3O3S — CID 95339999

IUPAC(2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one
SMILESCCCS(=O)(=O)[C@H](C)C(=O)N1CCC[C@H](n2ccnc2C)C1
InChIInChI=1S/C15H25N3O3S/c1-4-10-22(20,21)12(2)15(19)17-8-5-6-14(11-17)18-9-7-16-13(18)3/h7,9,12,14H,4-6,8,10-11H2,1-3H3/t12-,14+/m1/s1
InChIKeyKGMFWTMFGILEAO-OCCSQVGLSA-N
MW327.45 g/mol
LogP1.57
Rot. Bonds5

About (2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one

(2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one (PubChem CID 95339999) has the molecular formula C15H25N3O3S and a molecular weight of 327.45 g/mol. Its IUPAC name is (2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one.

Molecular Properties

Compound Name(2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one
PubChem CID95339999
Molecular FormulaC15H25N3O3S
Molecular Weight327.45 g/mol
Exact Mass327.16
IUPAC Name(2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one
SMILESCCCS(=O)(=O)[C@H](C)C(=O)N1CCC[C@H](n2ccnc2C)C1
InChIInChI=1S/C15H25N3O3S/c1-4-10-22(20,21)12(2)15(19)17-8-5-6-14(11-17)18-9-7-16-13(18)3/h7,9,12,14H,4-6,8,10-11H2,1-3H3/t12-,14+/m1/s1
InChIKeyKGMFWTMFGILEAO-OCCSQVGLSA-N
XLogP1.57
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.45
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethylsulfonyl-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95350950
(2S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-(1,3,5-trimethylpyrazol-4-yl)propan-1-one
CID 95324257
N-[(1R)-1-cyclopentyl-2-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 95327472
(3S)-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-3-pyrrol-1-ylbutan-1-one
CID 95336243
[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-[(2R)-1-methylsulfonylpyrrolidin-2-yl]methanone
CID 95606419
3-amino-1-[3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-methylbutan-1-one;dihydrochloride
CID 120503836
2-cyclopentyloxy-1-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95329474
1-[(3R)-3-(2-ethylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylethanone
CID 95341954
(2,5-dimethylthiophen-3-yl)-[(3R)-3-(2-methylimidazol-1-yl)piperidin-1-yl]methanone
CID 95326513
2-cyclopent-2-en-1-yl-1-[3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 56779676
2-[(1S)-cyclopent-2-en-1-yl]-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]ethanone
CID 95606393
[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 95334679

Frequently Asked Questions

What is the IUPAC name of (2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one?
The IUPAC name of (2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one (CID 95339999) is (2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one.
What is the SMILES notation for (2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one?
The canonical SMILES for (2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one is CCCS(=O)(=O)[C@H](C)C(=O)N1CCC[C@H](n2ccnc2C)C1.
What is the InChIKey of (2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one?
The InChIKey is KGMFWTMFGILEAO-OCCSQVGLSA-N. The full InChI is InChI=1S/C15H25N3O3S/c1-4-10-22(20,21)12(2)15(19)17-8-5-6-14(11-17)18-9-7-16-13(18)3/h7,9,12,14H,4-6,8,10-11H2,1-3H3/t12-,14+/m1/s1.
What are the key properties of (2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one?
(2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one has a molecular weight of 327.45 g/mol, XLogP of 1.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(3S)-3-(2-methylimidazol-1-yl)piperidin-1-yl]-2-propylsulfonylpropan-1-one is sourced from PubChem (CID 95339999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).